8-azabicyclo[3.2.1]octan-3-yl N-(5-fluoro-2-thiophen-3-ylphenyl)-N-methylcarbamate;2,2,2-trifluoroacetic acid

C21H22F4N2O4S — CID 69276447

IUPAC8-azabicyclo[3.2.1]octan-3-yl N-(5-fluoro-2-thiophen-3-ylphenyl)-N-methylcarbamate;2,2,2-trifluoroacetic acid
SMILESCN(C(=O)OC1CC2CCC(C1)N2)c1cc(F)ccc1-c1ccsc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H21FN2O2S.C2HF3O2/c1-22(19(23)24-16-9-14-3-4-15(10-16)21-14)18-8-13(20)2-5-17(18)12-6-7-25-11-12;3-2(4,5)1(6)7/h2,5-8,11,14-16,21H,3-4,9-10H2,1H3;(H,6,7)
InChIKeyJUOGLKOOUZCHDC-UHFFFAOYSA-N
MW474.48 g/mol
LogP5.04
Rot. Bonds3

About 8-azabicyclo[3.2.1]octan-3-yl N-(5-fluoro-2-thiophen-3-ylphenyl)-N-methylcarbamate;2,2,2-trifluoroacetic acid

8-azabicyclo[3.2.1]octan-3-yl N-(5-fluoro-2-thiophen-3-ylphenyl)-N-methylcarbamate;2,2,2-trifluoroacetic acid (PubChem CID 69276447) has the molecular formula C21H22F4N2O4S and a molecular weight of 474.48 g/mol. Its IUPAC name is 8-azabicyclo[3.2.1]octan-3-yl N-(5-fluoro-2-thiophen-3-ylphenyl)-N-methylcarbamate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-azabicyclo[3.2.1]octan-3-yl N-(5-fluoro-2-thiophen-3-ylphenyl)-N-methylcarbamate;2,2,2-trifluoroacetic acid
PubChem CID69276447
Molecular FormulaC21H22F4N2O4S
Molecular Weight474.48 g/mol
Exact Mass474.12
IUPAC Name8-azabicyclo[3.2.1]octan-3-yl N-(5-fluoro-2-thiophen-3-ylphenyl)-N-methylcarbamate;2,2,2-trifluoroacetic acid
SMILESCN(C(=O)OC1CC2CCC(C1)N2)c1cc(F)ccc1-c1ccsc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H21FN2O2S.C2HF3O2/c1-22(19(23)24-16-9-14-3-4-15(10-16)21-14)18-8-13(20)2-5-17(18)12-6-7-25-11-12;3-2(4,5)1(6)7/h2,5-8,11,14-16,21H,3-4,9-10H2,1H3;(H,6,7)
InChIKeyJUOGLKOOUZCHDC-UHFFFAOYSA-N
XLogP5.04
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.48
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-azabicyclo[3.2.1]octan-3-yl N-(5-fluoro-2-thiophen-3-ylphenyl)-N-methylcarbamate;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-azabicyclo[3.2.1]octan-3-yl N-(5-fluoro-2-thiophen-3-ylphenyl)-N-methylcarbamate;2,2,2-trifluoroacetic acid (CID 69276447) is 8-azabicyclo[3.2.1]octan-3-yl N-(5-fluoro-2-thiophen-3-ylphenyl)-N-methylcarbamate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-azabicyclo[3.2.1]octan-3-yl N-(5-fluoro-2-thiophen-3-ylphenyl)-N-methylcarbamate;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-azabicyclo[3.2.1]octan-3-yl N-(5-fluoro-2-thiophen-3-ylphenyl)-N-methylcarbamate;2,2,2-trifluoroacetic acid is CN(C(=O)OC1CC2CCC(C1)N2)c1cc(F)ccc1-c1ccsc1.O=C(O)C(F)(F)F.
What is the InChIKey of 8-azabicyclo[3.2.1]octan-3-yl N-(5-fluoro-2-thiophen-3-ylphenyl)-N-methylcarbamate;2,2,2-trifluoroacetic acid?
The InChIKey is JUOGLKOOUZCHDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O2S.C2HF3O2/c1-22(19(23)24-16-9-14-3-4-15(10-16)21-14)18-8-13(20)2-5-17(18)12-6-7-25-11-12;3-2(4,5)1(6)7/h2,5-8,11,14-16,21H,3-4,9-10H2,1H3;(H,6,7).
What are the key properties of 8-azabicyclo[3.2.1]octan-3-yl N-(5-fluoro-2-thiophen-3-ylphenyl)-N-methylcarbamate;2,2,2-trifluoroacetic acid?
8-azabicyclo[3.2.1]octan-3-yl N-(5-fluoro-2-thiophen-3-ylphenyl)-N-methylcarbamate;2,2,2-trifluoroacetic acid has a molecular weight of 474.48 g/mol, XLogP of 5.04, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-azabicyclo[3.2.1]octan-3-yl N-(5-fluoro-2-thiophen-3-ylphenyl)-N-methylcarbamate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69276447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).